Results 61 to 70 of about 811,421 (270)

Synthesis and Density Functional Theory Studies of Azirinyl and Oxiranyl Functionalized Isoindigo and (3Z,3’Z)-3,3’-(ethane-1,2-diylidene)bis(indolin-2-one) Derivatives

Molecules, 2019
The design and synthesis of functionalized isoindigo compounds by reaction of isoindigo with (S)-glycidyl tosylate, epibromohydrin, 2-(bromomethyl)-1-(arylsulfonyl)aziridine, and 2-(bromomethyl)-1-(alkylsulfonyl)aziridine in the presence of MeONa proceed
Gholamhossein Khalili, Patrick M. McCosker, Timothy Clark, Paul A. Keller   +3 more
doaj   +1 more source

Synthesis of environmentally friendly neonicotinoid insecticide with proper functional properties by theoretical methodologies

Ecotoxicology and Environmental Safety, 2023
Modern insecticide substitutes using acetylcholine receptors (nAChR) as biochemical targets, such as neonicotinoid insecticides (NNIs), have been extensively researched.
Yuanyuan Zhao, Hao Yang, Yanbing Chen, Meijin Du, Wenwen Gu, Wenjin Zhao   +5 more
doaj   +1 more source

Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory

, 2011
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron Gaussian-type orbital ...
Abe, Abe, Altomare, Amsler, Appleqvist, Arias, Bakhshiev, Basu, Bauernschmitt, Bayliss, Bayliss, Bayliss, Ben-Shlomo, Bhaarathi Natarajan, Birge, Burchak, Burke, Calais, Cashion, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Castro, Ceperley, Chako, Chelikowsky, Christian Philouze, Cooley, Daniel, Daubechies, Daubechies, Davidson, Deslauriers, Dreuw, Feller, Fischer, Fischer, Fischer, Genovese, Genovese, Genovese, Genovese, Genovese, Goedecker, Goedecker, Gonze, Gopalakrishnan, Grabowski, Gross, Gross, Gross, Harder, Hilborn, Hilborn, Hilborn, Hirata, Hohenberg, Jamorski, Kohn, Kronik, Lippert, Liptay, Longuet-Higgins, Luigi Genovese, Mahan, Mann, Mark E. Casida, Marques, Marques, Maxim Y. Balakirev, McRae, Meyers, Mulliken, Murray, Neelov, Olga N. Burchak, Onida, Perdew, Runge, Schuchardt, te Velde, Thierry Deutsch, Ugi, van Leeuwen, Walnut, Weigang, Zare   +91 more
core   +1 more source

Interplay between circadian and other transcription factors—Implications for cycling transcriptome reprogramming

FEBS Letters, EarlyView.
This perspective highlights emerging insights into how the circadian transcription factor CLOCK:BMAL1 regulates chromatin architecture, cooperates with other transcription factors, and coordinates enhancer dynamics. We propose an updated framework for how circadian transcription factors operate within dynamic and multifactorial chromatin landscapes ...
Xinyu Y. Nie, Jerome S. Menet
wiley   +1 more source

Time-dependent current density functional theory on a lattice

, 2010
A rigorous formulation of time-dependent current density functional theory (TDCDFT) on a lattice is presented. The density-to-potential mapping and the ${\cal V}$-representability problems are reduced to a solution of a certain nonlinear lattice Schr ...
E. A. Coddington, I. V. Tokatly
core   +1 more source

Troubleshooting Time-Dependent Density-Functional Theory for Photochemical Applications: Oxirane [PDF]

, 2007
The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative to better established quantum-chemical approaches for the ...
Casida, Mark E., Cordova, Felipe, Doriol, L. Joubert, Filippi, Claudia, Ipatov, Andrei, Vela, Alberto   +5 more
core   +2 more sources

Disordered but rhythmic—the role of intrinsic protein disorder in eukaryotic circadian timing

FEBS Letters, EarlyView.
Unstructured domains known as intrinsically disordered regions (IDRs) are present in nearly every part of the eukaryotic core circadian oscillator. IDRs enable many diverse inter‐ and intramolecular interactions that support clock function. IDR conformations are highly tunable by post‐translational modifications and environmental conditions, which ...
Emery T. Usher, Jacqueline F. Pelham
wiley   +1 more source

Double-Pole Approximation in Time-Dependent Density Functional Theory [PDF]

, 2005
A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly-coupled poles. The analysis provides both an illustration of how
Appel, Burke, Casida, Fiolhais, Furche, Grabo, Gross, Gross, Görling, Görling, Kohn, Marques, Petersilka, Petersilka, Runge, Scherz, Ullrich, Vasiliev, Wasserman   +18 more
core   +1 more source

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source

Noncollinear density functional theory

Physical Review Research, 2023
An approach to generalize any kind of collinear functional in density functional theory to noncollinear functionals is proposed. This approach satisfies the correct collinear limit for any kind of functional, guaranteeing that the exact collinear ...
Zhichen Pu, Hao Li, Ning Zhang, Hong Jiang, Yiqin Gao, Yunlong Xiao, Qiming Sun, Yong Zhang, Sihong Shao   +8 more
doaj   +1 more source